1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone

C19H11BrCl3F4NO — CID 88891003

IUPAC1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone
SMILESCC(=O)C1C(c2ccc(F)c(Br)c2)=NCC1(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H11BrCl3F4NO/c1-8(29)15-17(9-2-3-14(24)11(20)4-9)28-7-18(15,19(25,26)27)10-5-12(21)16(23)13(22)6-10/h2-6,15H,7H2,1H3
InChIKeySZXFIPJAJHLISA-UHFFFAOYSA-N
MW531.56 g/mol
LogP7.06
Rot. Bonds3

About 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone

1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone (PubChem CID 88891003) has the molecular formula C19H11BrCl3F4NO and a molecular weight of 531.56 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone
PubChem CID88891003
Molecular FormulaC19H11BrCl3F4NO
Molecular Weight531.56 g/mol
Exact Mass528.90
IUPAC Name1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone
SMILESCC(=O)C1C(c2ccc(F)c(Br)c2)=NCC1(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H11BrCl3F4NO/c1-8(29)15-17(9-2-3-14(24)11(20)4-9)28-7-18(15,19(25,26)27)10-5-12(21)16(23)13(22)6-10/h2-6,15H,7H2,1H3
InChIKeySZXFIPJAJHLISA-UHFFFAOYSA-N
XLogP7.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone?
The IUPAC name of 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone (CID 88891003) is 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone?
The canonical SMILES for 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone is CC(=O)C1C(c2ccc(F)c(Br)c2)=NCC1(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone?
The InChIKey is SZXFIPJAJHLISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrCl3F4NO/c1-8(29)15-17(9-2-3-14(24)11(20)4-9)28-7-18(15,19(25,26)27)10-5-12(21)16(23)13(22)6-10/h2-6,15H,7H2,1H3.
What are the key properties of 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone?
1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone has a molecular weight of 531.56 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone is sourced from PubChem (CID 88891003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).